(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide

C19H23Cl2N3O3S — CID 21198572

IUPAC(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1cn(Cc2ccc(Cl)cc2Cl)c(C)n1
InChIInChI=1S/C19H23Cl2N3O3S/c1-3-4-5-10-28(26,27)23-19(25)9-8-17-13-24(14(2)22-17)12-15-6-7-16(20)11-18(15)21/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,23,25)/b9-8+
InChIKeyHZDAKMSVROWJPV-CMDGGOBGSA-N
MW444.38 g/mol
LogP4.20
Rot. Bonds9

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 21198572) has the molecular formula C19H23Cl2N3O3S and a molecular weight of 444.38 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID21198572
Molecular FormulaC19H23Cl2N3O3S
Molecular Weight444.38 g/mol
Exact Mass443.08
IUPAC Name(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1cn(Cc2ccc(Cl)cc2Cl)c(C)n1
InChIInChI=1S/C19H23Cl2N3O3S/c1-3-4-5-10-28(26,27)23-19(25)9-8-17-13-24(14(2)22-17)12-15-6-7-16(20)11-18(15)21/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,23,25)/b9-8+
InChIKeyHZDAKMSVROWJPV-CMDGGOBGSA-N
XLogP4.20
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 21198572) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1cn(Cc2ccc(Cl)cc2Cl)c(C)n1.
What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is HZDAKMSVROWJPV-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3S/c1-3-4-5-10-28(26,27)23-19(25)9-8-17-13-24(14(2)22-17)12-15-6-7-16(20)11-18(15)21/h6-9,11,13H,3-5,10,12H2,1-2H3,(H,23,25)/b9-8+.
What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 444.38 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 21198572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).